| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2021-01-06 01:53:06 UTC |
|---|
| Updated at | 2021-07-15 17:24:28 UTC |
|---|
| NP-MRD ID | NP0017066 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | Aspulvinone R |
|---|
| Provided By | NPAtlas |
|---|
| Description | Aspulvinone R is found in Aspergillus. Aspulvinone R was first documented in 2017 (PMID: 29016131). Based on a literature review very few articles have been published on (5Z)-5-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one. |
|---|
| Structure | [H]OC1=C(C(=O)O\C1=C(\[H])C1=C([H])C(O[H])=C(O[H])C(OC([H])([H])[H])=C1[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H] InChI=1S/C18H14O7/c1-24-13-7-9(6-12(20)16(13)21)8-14-17(22)15(18(23)25-14)10-2-4-11(19)5-3-10/h2-8,19-22H,1H3/b14-8- |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C18H14O7 |
|---|
| Average Mass | 342.3030 Da |
|---|
| Monoisotopic Mass | 342.07395 Da |
|---|
| IUPAC Name | (5Z)-5-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one |
|---|
| Traditional Name | (5Z)-5-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-4-hydroxy-3-(4-hydroxyphenyl)furan-2-one |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=CC(\C=C2/OC(=O)C(=C2O)C2=CC=C(O)C=C2)=CC(O)=C1O |
|---|
| InChI Identifier | InChI=1S/C18H14O7/c1-24-13-7-9(6-12(20)16(13)21)8-14-17(22)15(18(23)25-14)10-2-4-11(19)5-3-10/h2-8,19-22H,1H3/b14-8- |
|---|
| InChI Key | MYJVNAXQWDAVRD-ZSOIEALJSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| Classification | Not classified |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|